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5VBU
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BU of 5vbu by Molmil
Crystal Structure of Human Cytochrome P450 21A2 Hydroxyprogesterone Complex
Descriptor: (9beta)-17-hydroxypregn-4-ene-3,20-dione, Cytochrome P450 21-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Pallan, P.S, Egli, M.
Deposit date:2017-03-30
Release date:2017-05-31
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3.31 Å)
Cite:Functional analysis of human cytochrome P450 21A2 variants involved in congenital adrenal hyperplasia.
J. Biol. Chem., 292, 2017
8GVJ
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BU of 8gvj by Molmil
Crystal structure of cMET kinase domain bound by D6808
Descriptor: (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione, Hepatocyte growth factor receptor
Authors:Chen, Y.H, Qu, L.Z.
Deposit date:2022-09-15
Release date:2022-11-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
8ZU2
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BU of 8zu2 by Molmil
Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8g
Descriptor: 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, GLYCINE, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Authors:Zhang, Z.M, Zhou, Z.Q.
Deposit date:2024-06-07
Release date:2024-09-11
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (1.79888582 Å)
Cite:Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
8ZTX
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BU of 8ztx by Molmil
Crystal Structure of Human Myt1 Kinase domain Bounded with compound 6b
Descriptor: 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Authors:Zhang, Z.M, Zhou, Z.Q.
Deposit date:2024-06-07
Release date:2024-09-11
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (1.70033228 Å)
Cite:Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
8ZUL
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BU of 8zul by Molmil
Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8m
Descriptor: 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Authors:Zhang, Z.M, Zhou, Z.Q.
Deposit date:2024-06-09
Release date:2024-09-11
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (1.80026162 Å)
Cite:Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
8ZUD
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BU of 8zud by Molmil
Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8f
Descriptor: 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Authors:Zhang, Z.M, Zhou, Z.Q.
Deposit date:2024-06-08
Release date:2024-09-11
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (1.50510085 Å)
Cite:Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
7VSW
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BU of 7vsw by Molmil
Crystal structure of a Fab-like fragment of anti-mesothelin antibody
Descriptor: heavy chain, light chain
Authors:Yang, Z, Ying, T.
Deposit date:2021-10-27
Release date:2021-12-15
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3 Å)
Cite:Design of a Novel Fab-Like Antibody Fragment with Enhanced Stability and Affinity for Clinical use.
Small Methods, 6, 2022
7VSU
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BU of 7vsu by Molmil
Crystal structure of Fab fragment of anti-mesothelin antibody
Descriptor: Light chain, heavy chain
Authors:Yang, Z, Ying, T.
Deposit date:2021-10-27
Release date:2021-12-15
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Design of a Novel Fab-Like Antibody Fragment with Enhanced Stability and Affinity for Clinical use.
Small Methods, 6, 2022
7Y4T
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BU of 7y4t by Molmil
Crystal structure of cMET kinase domain bound by compound 9I
Descriptor: 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one, Hepatocyte growth factor receptor
Authors:Qu, L.Z, Chen, Y.H.
Deposit date:2022-06-16
Release date:2022-11-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
7Y4U
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BU of 7y4u by Molmil
Crystal structure of cMET kinase domain bound by compound 9Y
Descriptor: Hepatocyte growth factor receptor, ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
Authors:Qu, L.Z, Chen, Y.H.
Deposit date:2022-06-16
Release date:2022-11-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
7EQT
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BU of 7eqt by Molmil
Crystal structure of capsid P domain of norovirus GI.3 DSV complexed with Gala1-3Galb1-4Glc
Descriptor: Capsid protein, alpha-D-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
Authors:Chen, Y.
Deposit date:2021-05-04
Release date:2022-05-04
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Insight into Terminal Galactose Recognition by Two Non-HBGA Binding GI.3 Noroviruses.
J.Virol., 96, 2022
7EQS
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BU of 7eqs by Molmil
Crystal structure of capsid P domain of norovirus GI.3 DSV
Descriptor: Capsid protein
Authors:Chen, Y.
Deposit date:2021-05-04
Release date:2022-05-04
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Insight into Terminal Galactose Recognition by Two Non-HBGA Binding GI.3 Noroviruses.
J.Virol., 96, 2022
7EQW
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BU of 7eqw by Molmil
Crystal structure of capsid P domain of norovirus GI.3 DSV complexed with NA2 N-glycan
Descriptor: Capsid protein, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose
Authors:Chen, Y.
Deposit date:2021-05-04
Release date:2022-05-04
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural Insight into Terminal Galactose Recognition by Two Non-HBGA Binding GI.3 Noroviruses.
J.Virol., 96, 2022
7ER1
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BU of 7er1 by Molmil
Crystal structure of capsid P domain of norovirus GI.3 VA115 complexed with Gala1-3Galb1-4Glc
Descriptor: alpha-D-galactopyranose-(1-3)-beta-D-galactopyranose, capsid P domain
Authors:Chen, Y.
Deposit date:2021-05-05
Release date:2022-05-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Insight into Terminal Galactose Recognition by Two Non-HBGA Binding GI.3 Noroviruses.
J.Virol., 96, 2022
7ER0
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BU of 7er0 by Molmil
Crystal structure of capsid P domain of norovirus GI.3 VA115
Descriptor: capsid P domain
Authors:Chen, Y.
Deposit date:2021-05-05
Release date:2022-05-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.183 Å)
Cite:Structural Insight into Terminal Galactose Recognition by Two Non-HBGA Binding GI.3 Noroviruses.
J.Virol., 96, 2022
8K48
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BU of 8k48 by Molmil
LTD of arabidopsis thaliana
Descriptor: Protein LHCP TRANSLOCATION DEFECT
Authors:Wang, C, Xu, X.M.
Deposit date:2023-07-17
Release date:2024-07-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of Arabidopsis thaliana LTD
To Be Published
3RY7
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BU of 3ry7 by Molmil
Crystal Structure of Sa239
Descriptor: GLYCEROL, Ribokinase
Authors:Li, J, Wu, M, Wang, L, Zang, J.
Deposit date:2011-05-11
Release date:2012-04-25
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structure of Sa239 reveals the structural basis for the activation of ribokinase by monovalent cations.
J.Struct.Biol., 177, 2012
5QTT
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BU of 5qtt by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
5QTU
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BU of 5qtu by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
5QQP
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BU of 5qqp by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QQO
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BU of 5qqo by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QTW
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BU of 5qtw by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTV
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BU of 5qtv by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTX
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BU of 5qtx by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTY
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BU of 5qty by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020

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